1-(3,5-dimethoxyphenyl)-1,4-diazepane

• ChemBase ID: 237183
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: c1(N2CCCNCC2)cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)N1CCNCCC1
• InChI: InChI=1S/C13H20N2O2/c1-16-12-8-11(9-13(10-12)17-2)15-6-3-4-14-5-7-15/h8-10,14H,3-7H2,1-2H3
• InChIKey: BNWBWXFWPXNZSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxyphenyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3,5-dimethoxyphenyl)-1,4-diazepane
• Synonyms: 1-(3,5-dimethoxyphenyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD16208240
• PubChem SID: 164293093
• PubChem CID: 23116609

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9024757
• LogD (pH = 7.4): -0.9286939
• Log P: 1.2899785
• Molar Refractivity: 69.0338 cm^3
• Polarizability: 26.506927 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 1.66

Product Information

• Purity: 95%